1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate

C24H35F9O6 — CID 89467626

IUPAC1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
SMILESCCC(C)(C)CC(C)(C(=O)OCOC(=O)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C24H35F9O6/c1-8-18(3,4)13-20(7,19(5,6)9-2)17(36)39-14-38-16(35)12-15(34)37-11-10-21(25,26)22(27,28)23(29,30)24(31,32)33/h8-14H2,1-7H3
InChIKeyCKRYUAQFAZECTD-UHFFFAOYSA-N
MW590.52 g/mol
LogP7.09
Rot. Bonds15

About 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate

1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate (PubChem CID 89467626) has the molecular formula C24H35F9O6 and a molecular weight of 590.52 g/mol. Its IUPAC name is 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate.

Molecular Properties

Compound Name1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
PubChem CID89467626
Molecular FormulaC24H35F9O6
Molecular Weight590.52 g/mol
Exact Mass590.23
IUPAC Name1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
SMILESCCC(C)(C)CC(C)(C(=O)OCOC(=O)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C24H35F9O6/c1-8-18(3,4)13-20(7,19(5,6)9-2)17(36)39-14-38-16(35)12-15(34)37-11-10-21(25,26)22(27,28)23(29,30)24(31,32)33/h8-14H2,1-7H3
InChIKeyCKRYUAQFAZECTD-UHFFFAOYSA-N
XLogP7.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate with MolForge

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Related Compounds

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CID 88895102
3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate
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3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
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4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
CID 89468025
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CID 20678086
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate
CID 121404691
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
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4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
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3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
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CID 88853269

Frequently Asked Questions

What is the IUPAC name of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
The IUPAC name of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate (CID 89467626) is 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate.
What is the SMILES notation for 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
The canonical SMILES for 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate is CCC(C)(C)CC(C)(C(=O)OCOC(=O)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
The InChIKey is CKRYUAQFAZECTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F9O6/c1-8-18(3,4)13-20(7,19(5,6)9-2)17(36)39-14-38-16(35)12-15(34)37-11-10-21(25,26)22(27,28)23(29,30)24(31,32)33/h8-14H2,1-7H3.
What are the key properties of 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate has a molecular weight of 590.52 g/mol, XLogP of 7.09, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate is sourced from PubChem (CID 89467626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).